6-ethyl-N4-[1-(4-methanesulfonylphenyl)ethyl]-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 864348
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(nc(cc1NC(c1ccc(S(=O)(=O)C)cc1)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)NC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-6-14-11-16(20-17(19-14)21(3)4)18-12(2)13-7-9-15(10-8-13)24(5,22)23/h7-12H,6H2,1-5H3,(H,18,19,20)
• InChIKey: RGZBMVGEKZBLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-[1-(4-methanesulfonylphenyl)ethyl]-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-[1-(4-methanesulfonylphenyl)ethyl]-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~-dimethyl-N~4~-{1-[4-(methylsulfonyl)phenyl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.726982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0000525
• LogD (pH = 7.4): 2.3082857
• Log P: 2.7170637
• 摩尔折射率: 99.8576 cm^3
• 极化性: 37.35683 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6